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	hartrees
Energy at 0K	-835.874662
Energy at 298.15K
HF Energy	-835.299428
Nuclear repulsion energy	141.911666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	2909	7.54
2	A	2739	2557	0.18
3	A	1478	1380	0.82
4	A	1223	1142	0.43
5	A	921	860	3.75
6	A	657	614	2.90
7	A	297	277	9.52
8	A	222	208	4.59
9	B	3174	2963	1.20
10	B	2738	2556	0.61
11	B	1283	1198	21.73
12	B	1022	954	16.71
13	B	799	746	16.06
14	B	725	677	0.42
15	B	242	226	33.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
S2	0.000	1.541	-0.179
S3	0.000	-1.541	-0.179
H4	0.878	-0.052	1.421
H5	-0.878	0.052	1.421
H6	1.093	1.261	-0.900
H7	-1.093	-1.261	-0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8163	1.8163	1.0863	1.0863	2.3699	2.3699
S2	1.8163		3.0815	2.4222	2.3550	1.3386	3.0928
S3	1.8163	3.0815		2.3550	2.4222	3.0928	1.3386
H4	1.0863	2.4222	2.3550		1.7584	2.6752	3.2757
H5	1.0863	2.3550	2.4222	1.7584		3.2757	2.6752
H6	2.3699	1.3386	3.0928	2.6752	3.2757		3.3377
H7	2.3699	3.0928	1.3386	3.2757	2.6752	3.3377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.206	C1	S3	H7	96.206
S2	C1	S3	116.047	S2	C1	H4	110.590
S2	C1	H5	105.687	S3	C1	H4	105.687
S3	C1	H5	110.590	H4	C1	H5	108.067

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: CCD/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)